# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/62b8f01c-a513-4b11-9775-5455f3d2ae88/download) ## Creator [Atsushi Togo](https://orcid.org/0000-0001-8393-9766) ## Rights Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/) ## Other metadata [Ab-initio phonon calculation for NaS / P-62m (189) / materials id 409](https://mdr.nims.go.jp/datasets/4abee554-0975-42bc-a2db-17940f595cea) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P-62m" number: 189 Hall_symbol: "P -6 -2"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 7.590201310000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.795100650000000, 6.573307150000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.294344409999999 ] # c points: - symbol: Na # 1 coordinates: [ 0.310766300000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.689233700000000, 0.689233700000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.000000000000000, 0.310766300000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.644157940000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.355842060000000, 0.355842060000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.000000000000000, 0.644157940000000, 0.500000000000000 ] mass: 22.989769 - symbol: S # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.299528830000000 ] mass: 32.065000 - symbol: S # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.700471170000000 ] mass: 32.065000 - symbol: S # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.202124260000000 ] mass: 32.065000 - symbol: S # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.797875740000000 ] mass: 32.065000 - symbol: S # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.797875740000000 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.202124260000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.131748811284163, 0.076065211609845, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.152130423420120, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.188880798557644 ] # c*unit_cell: lattice: - [ 7.590201310000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.795100650000000, 6.573307150000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.294344410000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.310766300000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.689233700000000, 0.689233700000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.000000000000000, 0.310766300000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.644157940000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.355842060000000, 0.355842060000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.000000000000000, 0.644157940000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 6 - symbol: S # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.299528830000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.700471170000000 ] mass: 32.065000 reduced_to: 8 - symbol: S # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.202124260000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.797875740000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.797875740000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.202124260000000 ] mass: 32.065000 reduced_to: 12supercell: lattice: - [ 15.180402620000001, 0.000000000000000, 0.000000000000000 ] # a - [ -7.590201300000000, 13.146614300000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.883033229999999 ] # c points: - symbol: Na # 1 coordinates: [ 0.155383150000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.655383150000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.155383150000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.655383150000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.155383150000000, 0.000000000000000, 0.333333333333333 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 6 coordinates: [ 0.655383150000000, 0.000000000000000, 0.333333333333333 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 7 coordinates: [ 0.155383150000000, 0.500000000000000, 0.333333333333333 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 8 coordinates: [ 0.655383150000000, 0.500000000000000, 0.333333333333333 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 9 coordinates: [ 0.155383150000000, 0.000000000000000, 0.666666666666667 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 10 coordinates: [ 0.655383150000000, 0.000000000000000, 0.666666666666667 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 11 coordinates: [ 0.155383150000000, 0.500000000000000, 0.666666666666667 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 12 coordinates: [ 0.655383150000000, 0.500000000000000, 0.666666666666667 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 13 coordinates: [ 0.344616850000000, 0.344616850000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.844616850000000, 0.344616850000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 15 coordinates: [ 0.344616850000000, 0.844616850000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 16 coordinates: [ 0.844616850000000, 0.844616850000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 17 coordinates: [ 0.344616850000000, 0.344616850000000, 0.333333333333333 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 18 coordinates: [ 0.844616850000000, 0.344616850000000, 0.333333333333333 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 19 coordinates: [ 0.344616850000000, 0.844616850000000, 0.333333333333333 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 20 coordinates: [ 0.844616850000000, 0.844616850000000, 0.333333333333333 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 21 coordinates: [ 0.344616850000000, 0.344616850000000, 0.666666666666667 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 22 coordinates: [ 0.844616850000000, 0.344616850000000, 0.666666666666667 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 23 coordinates: [ 0.344616850000000, 0.844616850000000, 0.666666666666667 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 24 coordinates: [ 0.844616850000000, 0.844616850000000, 0.666666666666667 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 25 coordinates: [ 0.000000000000000, 0.155383150000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 26 coordinates: [ 0.500000000000000, 0.155383150000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 27 coordinates: [ 0.000000000000000, 0.655383150000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 28 coordinates: [ 0.500000000000000, 0.655383150000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 29 coordinates: [ 0.000000000000000, 0.155383150000000, 0.333333333333333 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 30 coordinates: [ 0.500000000000000, 0.155383150000000, 0.333333333333333 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 31 coordinates: [ 0.000000000000000, 0.655383150000000, 0.333333333333333 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 32 coordinates: [ 0.500000000000000, 0.655383150000000, 0.333333333333333 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 33 coordinates: [ 0.000000000000000, 0.155383150000000, 0.666666666666667 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 34 coordinates: [ 0.500000000000000, 0.155383150000000, 0.666666666666667 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 35 coordinates: [ 0.000000000000000, 0.655383150000000, 0.666666666666667 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 36 coordinates: [ 0.500000000000000, 0.655383150000000, 0.666666666666667 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 37 coordinates: [ 0.322078970000000, 0.000000000000000, 0.166666666666667 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 38 coordinates: [ 0.822078970000000, 0.000000000000000, 0.166666666666667 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 39 coordinates: [ 0.322078970000000, 0.500000000000000, 0.166666666666667 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 40 coordinates: [ 0.822078970000000, 0.500000000000000, 0.166666666666667 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 41 coordinates: [ 0.322078970000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 42 coordinates: [ 0.822078970000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 43 coordinates: [ 0.322078970000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 44 coordinates: [ 0.822078970000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 45 coordinates: [ 0.322078970000000, 0.000000000000000, 0.833333333333333 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 46 coordinates: [ 0.822078970000000, 0.000000000000000, 0.833333333333333 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 47 coordinates: [ 0.322078970000000, 0.500000000000000, 0.833333333333333 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 48 coordinates: [ 0.822078970000000, 0.500000000000000, 0.833333333333333 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 49 coordinates: [ 0.177921030000000, 0.177921030000000, 0.166666666666667 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 50 coordinates: [ 0.677921030000000, 0.177921030000000, 0.166666666666667 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 51 coordinates: [ 0.177921030000000, 0.677921030000000, 0.166666666666667 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 52 coordinates: [ 0.677921030000000, 0.677921030000000, 0.166666666666667 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 53 coordinates: [ 0.177921030000000, 0.177921030000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 54 coordinates: [ 0.677921030000000, 0.177921030000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 55 coordinates: [ 0.177921030000000, 0.677921030000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 56 coordinates: [ 0.677921030000000, 0.677921030000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 57 coordinates: [ 0.177921030000000, 0.177921030000000, 0.833333333333333 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 58 coordinates: [ 0.677921030000000, 0.177921030000000, 0.833333333333333 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 59 coordinates: [ 0.177921030000000, 0.677921030000000, 0.833333333333333 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 60 coordinates: [ 0.677921030000000, 0.677921030000000, 0.833333333333333 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 61 coordinates: [ 0.000000000000000, 0.322078970000000, 0.166666666666667 ] mass: 22.989769 reduced_to: 61 - symbol: Na # 62 coordinates: [ 0.500000000000000, 0.322078970000000, 0.166666666666667 ] mass: 22.989769 reduced_to: 61 - symbol: Na # 63 coordinates: [ 0.000000000000000, 0.822078970000000, 0.166666666666667 ] mass: 22.989769 reduced_to: 61 - symbol: Na # 64 coordinates: [ 0.500000000000000, 0.822078970000000, 0.166666666666667 ] mass: 22.989769 reduced_to: 61 - symbol: Na # 65 coordinates: [ 0.000000000000000, 0.322078970000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 61 - symbol: Na # 66 coordinates: [ 0.500000000000000, 0.322078970000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 61 - symbol: Na # 67 coordinates: [ 0.000000000000000, 0.822078970000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 61 - symbol: Na # 68 coordinates: [ 0.500000000000000, 0.822078970000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 61 - symbol: Na # 69 coordinates: [ 0.000000000000000, 0.322078970000000, 0.833333333333333 ] mass: 22.989769 reduced_to: 61 - symbol: Na # 70 coordinates: [ 0.500000000000000, 0.322078970000000, 0.833333333333333 ] mass: 22.989769 reduced_to: 61 - symbol: Na # 71 coordinates: [ 0.000000000000000, 0.822078970000000, 0.833333333333333 ] mass: 22.989769 reduced_to: 61 - symbol: Na # 72 coordinates: [ 0.500000000000000, 0.822078970000000, 0.833333333333333 ] mass: 22.989769 reduced_to: 61 - symbol: S # 73 coordinates: [ 0.000000000000000, 0.000000000000000, 0.099842943333333 ] mass: 32.065000 reduced_to: 73 - symbol: S # 74 coordinates: [ 0.500000000000000, 0.000000000000000, 0.099842943333333 ] mass: 32.065000 reduced_to: 73 - symbol: S # 75 coordinates: [ 0.000000000000000, 0.500000000000000, 0.099842943333333 ] mass: 32.065000 reduced_to: 73 - symbol: S # 76 coordinates: [ 0.500000000000000, 0.500000000000000, 0.099842943333333 ] mass: 32.065000 reduced_to: 73 - symbol: S # 77 coordinates: [ 0.000000000000000, 0.000000000000000, 0.433176276666667 ] mass: 32.065000 reduced_to: 73 - symbol: S # 78 coordinates: [ 0.500000000000000, 0.000000000000000, 0.433176276666667 ] mass: 32.065000 reduced_to: 73 - symbol: S # 79 coordinates: [ 0.000000000000000, 0.500000000000000, 0.433176276666667 ] mass: 32.065000 reduced_to: 73 - symbol: S # 80 coordinates: [ 0.500000000000000, 0.500000000000000, 0.433176276666667 ] mass: 32.065000 reduced_to: 73 - symbol: S # 81 coordinates: [ 0.000000000000000, 0.000000000000000, 0.766509610000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 82 coordinates: [ 0.500000000000000, 0.000000000000000, 0.766509610000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 83 coordinates: [ 0.000000000000000, 0.500000000000000, 0.766509610000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 84 coordinates: [ 0.500000000000000, 0.500000000000000, 0.766509610000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 85 coordinates: [ 0.000000000000000, 0.000000000000000, 0.233490390000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 86 coordinates: [ 0.500000000000000, 0.000000000000000, 0.233490390000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 87 coordinates: [ 0.000000000000000, 0.500000000000000, 0.233490390000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 88 coordinates: [ 0.500000000000000, 0.500000000000000, 0.233490390000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 89 coordinates: [ 0.000000000000000, 0.000000000000000, 0.566823723333333 ] mass: 32.065000 reduced_to: 85 - symbol: S # 90 coordinates: [ 0.500000000000000, 0.000000000000000, 0.566823723333333 ] mass: 32.065000 reduced_to: 85 - symbol: S # 91 coordinates: [ 0.000000000000000, 0.500000000000000, 0.566823723333333 ] mass: 32.065000 reduced_to: 85 - symbol: S # 92 coordinates: [ 0.500000000000000, 0.500000000000000, 0.566823723333333 ] mass: 32.065000 reduced_to: 85 - symbol: S # 93 coordinates: [ 0.000000000000000, 0.000000000000000, 0.900157056666667 ] mass: 32.065000 reduced_to: 85 - symbol: S # 94 coordinates: [ 0.500000000000000, 0.000000000000000, 0.900157056666667 ] mass: 32.065000 reduced_to: 85 - symbol: S # 95 coordinates: [ 0.000000000000000, 0.500000000000000, 0.900157056666667 ] mass: 32.065000 reduced_to: 85 - symbol: S # 96 coordinates: [ 0.500000000000000, 0.500000000000000, 0.900157056666667 ] mass: 32.065000 reduced_to: 85 - symbol: S # 97 coordinates: [ 0.166666665000000, 0.333333335000000, 0.067374753333333 ] mass: 32.065000 reduced_to: 97 - symbol: S # 98 coordinates: [ 0.666666665000000, 0.333333335000000, 0.067374753333333 ] mass: 32.065000 reduced_to: 97 - symbol: S # 99 coordinates: [ 0.166666665000000, 0.833333335000000, 0.067374753333333 ] mass: 32.065000 reduced_to: 97 - symbol: S # 100 coordinates: [ 0.666666665000000, 0.833333335000000, 0.067374753333333 ] mass: 32.065000 reduced_to: 97 - symbol: S # 101 coordinates: [ 0.166666665000000, 0.333333335000000, 0.400708086666667 ] mass: 32.065000 reduced_to: 97 - symbol: S # 102 coordinates: [ 0.666666665000000, 0.333333335000000, 0.400708086666667 ] mass: 32.065000 reduced_to: 97 - symbol: S # 103 coordinates: [ 0.166666665000000, 0.833333335000000, 0.400708086666667 ] mass: 32.065000 reduced_to: 97 - symbol: S # 104 coordinates: [ 0.666666665000000, 0.833333335000000, 0.400708086666667 ] mass: 32.065000 reduced_to: 97 - symbol: S # 105 coordinates: [ 0.166666665000000, 0.333333335000000, 0.734041420000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 106 coordinates: [ 0.666666665000000, 0.333333335000000, 0.734041420000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 107 coordinates: [ 0.166666665000000, 0.833333335000000, 0.734041420000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 108 coordinates: [ 0.666666665000000, 0.833333335000000, 0.734041420000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 109 coordinates: [ 0.166666665000000, 0.333333335000000, 0.265958580000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 110 coordinates: [ 0.666666665000000, 0.333333335000000, 0.265958580000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 111 coordinates: [ 0.166666665000000, 0.833333335000000, 0.265958580000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 112 coordinates: [ 0.666666665000000, 0.833333335000000, 0.265958580000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 113 coordinates: [ 0.166666665000000, 0.333333335000000, 0.599291913333333 ] mass: 32.065000 reduced_to: 109 - symbol: S # 114 coordinates: [ 0.666666665000000, 0.333333335000000, 0.599291913333333 ] mass: 32.065000 reduced_to: 109 - symbol: S # 115 coordinates: [ 0.166666665000000, 0.833333335000000, 0.599291913333333 ] mass: 32.065000 reduced_to: 109 - symbol: S # 116 coordinates: [ 0.666666665000000, 0.833333335000000, 0.599291913333333 ] mass: 32.065000 reduced_to: 109 - symbol: S # 117 coordinates: [ 0.166666665000000, 0.333333335000000, 0.932625246666667 ] mass: 32.065000 reduced_to: 109 - symbol: S # 118 coordinates: [ 0.666666665000000, 0.333333335000000, 0.932625246666667 ] mass: 32.065000 reduced_to: 109 - symbol: S # 119 coordinates: [ 0.166666665000000, 0.833333335000000, 0.932625246666667 ] mass: 32.065000 reduced_to: 109 - symbol: S # 120 coordinates: [ 0.666666665000000, 0.833333335000000, 0.932625246666667 ] mass: 32.065000 reduced_to: 109 - symbol: S # 121 coordinates: [ 0.333333335000000, 0.166666665000000, 0.265958580000000 ] mass: 32.065000 reduced_to: 121 - symbol: S # 122 coordinates: [ 0.833333335000000, 0.166666665000000, 0.265958580000000 ] mass: 32.065000 reduced_to: 121 - symbol: S # 123 coordinates: [ 0.333333335000000, 0.666666665000000, 0.265958580000000 ] mass: 32.065000 reduced_to: 121 - symbol: S # 124 coordinates: [ 0.833333335000000, 0.666666665000000, 0.265958580000000 ] mass: 32.065000 reduced_to: 121 - symbol: S # 125 coordinates: [ 0.333333335000000, 0.166666665000000, 0.599291913333333 ] mass: 32.065000 reduced_to: 121 - symbol: S # 126 coordinates: [ 0.833333335000000, 0.166666665000000, 0.599291913333333 ] mass: 32.065000 reduced_to: 121 - symbol: S # 127 coordinates: [ 0.333333335000000, 0.666666665000000, 0.599291913333333 ] mass: 32.065000 reduced_to: 121 - symbol: S # 128 coordinates: [ 0.833333335000000, 0.666666665000000, 0.599291913333333 ] mass: 32.065000 reduced_to: 121 - symbol: S # 129 coordinates: [ 0.333333335000000, 0.166666665000000, 0.932625246666667 ] mass: 32.065000 reduced_to: 121 - symbol: S # 130 coordinates: [ 0.833333335000000, 0.166666665000000, 0.932625246666667 ] mass: 32.065000 reduced_to: 121 - symbol: S # 131 coordinates: [ 0.333333335000000, 0.666666665000000, 0.932625246666667 ] mass: 32.065000 reduced_to: 121 - symbol: S # 132 coordinates: [ 0.833333335000000, 0.666666665000000, 0.932625246666667 ] mass: 32.065000 reduced_to: 121 - symbol: S # 133 coordinates: [ 0.333333335000000, 0.166666665000000, 0.067374753333333 ] mass: 32.065000 reduced_to: 133 - symbol: S # 134 coordinates: [ 0.833333335000000, 0.166666665000000, 0.067374753333333 ] mass: 32.065000 reduced_to: 133 - symbol: S # 135 coordinates: [ 0.333333335000000, 0.666666665000000, 0.067374753333333 ] mass: 32.065000 reduced_to: 133 - symbol: S # 136 coordinates: [ 0.833333335000000, 0.666666665000000, 0.067374753333333 ] mass: 32.065000 reduced_to: 133 - symbol: S # 137 coordinates: [ 0.333333335000000, 0.166666665000000, 0.400708086666667 ] mass: 32.065000 reduced_to: 133 - symbol: S # 138 coordinates: [ 0.833333335000000, 0.166666665000000, 0.400708086666667 ] mass: 32.065000 reduced_to: 133 - symbol: S # 139 coordinates: [ 0.333333335000000, 0.666666665000000, 0.400708086666667 ] mass: 32.065000 reduced_to: 133 - symbol: S # 140 coordinates: [ 0.833333335000000, 0.666666665000000, 0.400708086666667 ] mass: 32.065000 reduced_to: 133 - symbol: S # 141 coordinates: [ 0.333333335000000, 0.166666665000000, 0.734041420000000 ] mass: 32.065000 reduced_to: 133 - symbol: S # 142 coordinates: [ 0.833333335000000, 0.166666665000000, 0.734041420000000 ] mass: 32.065000 reduced_to: 133 - symbol: S # 143 coordinates: [ 0.333333335000000, 0.666666665000000, 0.734041420000000 ] mass: 32.065000 reduced_to: 133 - symbol: S # 144 coordinates: [ 0.833333335000000, 0.666666665000000, 0.734041420000000 ] mass: 32.065000 reduced_to: 133born_effective_charge:- # 1 (Na) - [ 1.112110620000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.088695040000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.968899620000000 ]- # 2 (Na) - [ 1.094548935000000, 0.010139243542186, 0.000000000000000 ] - [ 0.010139243582161, 1.106256725000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.968899620000000 ]- # 3 (Na) - [ 1.094548935000000, -0.010139243568902, 0.000000000000000 ] - [ -0.010139243555445, 1.106256725000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.968899620000000 ]- # 4 (Na) - [ 1.100939150000000, 0.000000000000000, 0.000000000000000 ] - 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